[(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate
PubChem CID: 10006772
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| Compound Synonyms | CHEMBL518369 |
|---|---|
| Topological Polar Surface Area | 96.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVHGDNSXSOKXTG-BAVJBBMESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.427 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.408 |
| Compound Name | [(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.788685000000002 |
| Inchi | InChI=1S/C30H44O7/c1-8-9-10-11-26(33)36-27-19(3)16-30(37-21(5)32)25(27)15-22(17-35-20(4)31)12-13-23-24(29(23,6)7)14-18(2)28(30)34/h14-15,19,23-25,27H,8-13,16-17H2,1-7H3/b18-14+,22-15-/t19-,23-,24+,25-,27-,30+/m0/s1 |
| Smiles | CCCCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)\COC(=O)C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients